molecule_chembl_id
stringlengths 7
13
| target_chembl_id
stringlengths 9
13
| standard_relation
stringclasses 8
values | standard_value
float64 -700,000,000
399,999,999,999,999,930,000B
⌀ | standard_units
stringlengths 1
60
⌀ | standard_flag
int64 0
1
| standard_type
stringlengths 1
61
⌀ | assay_type
stringclasses 6
values | relationship_type
stringclasses 6
values | confidence_score
int64 0
9
|
|---|---|---|---|---|---|---|---|---|---|
CHEMBL305153
|
CHEMBL5414
|
=
| 16.98 |
nM
| 1 |
Kd
|
F
|
D
| 9 |
CHEMBL305153
|
CHEMBL213
|
=
| 29.4 |
nM
| 1 |
IC50
|
B
|
H
| 8 |
CHEMBL305153
|
CHEMBL3373
|
=
| 30.8 |
nM
| 1 |
IC50
|
B
|
H
| 8 |
CHEMBL305153
|
CHEMBL5414
|
=
| 1.05 | null | 0 |
Ratio
|
B
|
D
| 9 |
CHEMBL290578
|
CHEMBL375
|
=
| 100 |
%
| 0 |
Reduction
|
F
|
N
| 1 |
CHEMBL290578
|
CHEMBL375
|
=
| 80 |
%
| 0 |
Reduction
|
F
|
N
| 1 |
CHEMBL290578
|
CHEMBL375
|
=
| 20 |
%
| 0 |
Reduction
|
F
|
N
| 1 |
CHEMBL290578
|
CHEMBL375
|
=
| 0 |
%
| 0 |
Reduction
|
F
|
N
| 1 |
CHEMBL290578
|
CHEMBL375
|
=
| 0 |
%
| 0 |
Reduction
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL352
|
=
| 7.8 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL356
|
=
| 15.6 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL362
|
=
| 250 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL347
|
=
| 125 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL354
|
=
| 3.9 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL350
|
<
| 1 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL612545
|
=
| 2 |
ug.mL-1
| 1 |
MIC
|
F
|
U
| 0 |
CHEMBL1446
|
CHEMBL348
|
=
| 62.5 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL614450
|
=
| 15.6 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL614444
|
=
| 62.5 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL614593
|
=
| 7.8 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL614446
|
=
| 15.6 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
=
| 15.6 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
=
| 15.6 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
=
| 31.2 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
=
| 31.2 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
=
| 62.5 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
=
| 15.6 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL1446
|
CHEMBL348
|
>
| 125 |
ug.mL-1
| 1 |
MIC
|
F
|
N
| 1 |
CHEMBL156707
|
CHEMBL3444
|
=
| 1,584.89 |
nM
| 1 |
IC50
|
B
|
H
| 8 |
CHEMBL156707
|
CHEMBL4048
| null | null | null | 0 |
pI50
|
B
|
H
| 8 |
CHEMBL156707
|
CHEMBL3879801
| null | null | null | 0 |
pI50
|
B
|
N
| 1 |
CHEMBL156707
|
CHEMBL614641
| null | null | null | 0 |
pI50
|
F
|
N
| 1 |
CHEMBL12902
|
CHEMBL369
|
>
| 1,000 |
nM
| 1 |
Kd
|
F
|
N
| 1 |
CHEMBL13228
|
CHEMBL369
|
=
| 0.3981 |
nM
| 1 |
Kd
|
F
|
N
| 1 |
CHEMBL13228
|
CHEMBL369
|
=
| 0.7943 |
nM
| 1 |
Kd
|
F
|
N
| 1 |
CHEMBL13228
|
CHEMBL369
|
=
| 2 | null | 0 |
Selectivity
|
F
|
N
| 1 |
CHEMBL13228
|
CHEMBL369
|
>
| 60 |
min
| 0 |
Duration
|
F
|
N
| 1 |
CHEMBL267696
|
CHEMBL372
|
=
| 6 | null | 0 |
Growth of cells
|
F
|
N
| 1 |
CHEMBL267696
|
CHEMBL3879801
|
=
| 6 | null | 0 |
Growth of cells
|
F
|
N
| 1 |
CHEMBL175312
|
CHEMBL612558
|
=
| 1.065 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175312
|
CHEMBL612558
|
=
| 1.104 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175312
|
CHEMBL612558
|
=
| 1.206 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175312
|
CHEMBL612558
|
=
| 1.396 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175312
|
CHEMBL612558
|
=
| 248,400 |
ug.mL-1
| 1 |
Solubility
|
A
|
U
| 0 |
CHEMBL175312
|
CHEMBL612558
|
=
| 170,000 |
ug.mL-1
| 1 |
Solubility
|
A
|
U
| 0 |
CHEMBL175414
|
CHEMBL612558
|
=
| 1.061 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175414
|
CHEMBL612558
|
=
| 1.117 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175414
|
CHEMBL612558
|
=
| 1.234 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175414
|
CHEMBL612558
|
=
| 1.339 | null | 0 |
Solubility ratio
|
A
|
U
| 0 |
CHEMBL175414
|
CHEMBL612558
|
=
| 238,800 |
ug.mL-1
| 1 |
Solubility
|
A
|
U
| 0 |
CHEMBL175414
|
CHEMBL612558
|
=
| 172,900 |
ug.mL-1
| 1 |
Solubility
|
A
|
U
| 0 |
CHEMBL307157
|
CHEMBL1872
|
=
| 45 |
%
| 0 |
MP
|
F
|
H
| 8 |
CHEMBL307157
|
CHEMBL1872
|
=
| 0 |
%
| 0 |
MP
|
F
|
H
| 8 |
CHEMBL307157
|
CHEMBL1872
|
=
| 0 |
%
| 0 |
DP
|
F
|
H
| 8 |
CHEMBL307157
|
CHEMBL1872
|
=
| 76 |
%
| 0 |
TP
|
F
|
H
| 8 |
CHEMBL307157
|
CHEMBL1872
|
=
| 3 |
%
| 1 |
Inhibition
|
B
|
H
| 8 |
CHEMBL307157
|
CHEMBL612545
|
=
| 14 |
%
| 1 |
Inhibition
|
B
|
U
| 0 |
CHEMBL307157
|
CHEMBL374
|
=
| 6 |
ug ml-1
| 0 |
ED50
|
F
|
N
| 1 |
CHEMBL307157
|
CHEMBL374
|
=
| 12 |
ug ml-1
| 0 |
ED50
|
F
|
N
| 1 |
CHEMBL279087
|
CHEMBL1907607
|
=
| 120 |
nM
| 1 |
IC50
|
B
|
D
| 5 |
CHEMBL279969
|
CHEMBL1907607
|
=
| 1,850 |
nM
| 1 |
IC50
|
B
|
D
| 5 |
CHEMBL279969
|
CHEMBL376
|
=
| 50 |
mg kg-1
| 0 |
MED
|
F
|
N
| 1 |
CHEMBL20214
|
CHEMBL1907607
|
=
| 34 |
nM
| 1 |
IC50
|
B
|
D
| 5 |
CHEMBL20214
|
CHEMBL376
|
=
| 10 |
mg kg-1
| 0 |
MED
|
F
|
N
| 1 |
CHEMBL277617
|
CHEMBL1907607
|
=
| 107 |
nM
| 1 |
IC50
|
B
|
D
| 5 |
CHEMBL277617
|
CHEMBL376
|
=
| 2 |
mg kg-1
| 0 |
MED
|
F
|
N
| 1 |
CHEMBL408689
|
CHEMBL376
|
<
| 0.01 |
%
| 0 |
Activity
|
F
|
N
| 1 |
CHEMBL408689
|
CHEMBL376
|
=
| 5,011.87 |
nM
| 1 |
Kd
|
F
|
N
| 1 |
CHEMBL3350133
|
CHEMBL2095156
|
=
| 22 |
nM
| 1 |
IC50
|
F
|
H
| 4 |
CHEMBL3350133
|
CHEMBL612545
|
=
| 4 | null | 0 |
Potency ratio
|
B
|
U
| 0 |
CHEMBL3350133
|
CHEMBL612545
|
=
| 2.1 | null | 0 |
Ratio
|
B
|
U
| 0 |
CHEMBL3350133
|
CHEMBL4354
|
=
| 44 |
nM
| 1 |
Ki
|
B
|
D
| 9 |
CHEMBL3350133
|
CHEMBL4354
|
=
| 4.1 | null | 0 |
Relative affinity
|
B
|
D
| 9 |
CHEMBL3350133
|
CHEMBL3952
|
=
| 590 |
nM
| 1 |
Ki
|
B
|
D
| 9 |
CHEMBL3350133
|
CHEMBL3952
|
=
| 10.8 | null | 0 |
Relative affinity
|
B
|
D
| 9 |
CHEMBL3350133
|
CHEMBL236
|
=
| 110 |
nM
| 1 |
Ki
|
B
|
H
| 8 |
CHEMBL3350133
|
CHEMBL236
|
=
| 4.5 | null | 0 |
Relative affinity
|
B
|
H
| 8 |
CHEMBL3350133
|
CHEMBL2095181
|
=
| null | null | 0 |
Selectivity ratio
|
B
|
H
| 4 |
CHEMBL428337
|
CHEMBL354
|
=
| 0 |
%
| 1 |
Inhibition
|
F
|
N
| 1 |
CHEMBL428337
|
CHEMBL354
|
=
| 21 |
%
| 1 |
Inhibition
|
F
|
N
| 1 |
CHEMBL428337
|
CHEMBL354
|
=
| 50 |
%
| 1 |
Inhibition
|
F
|
N
| 1 |
CHEMBL428337
|
CHEMBL612545
|
=
| 20 |
%
| 1 |
Inhibition
|
B
|
U
| 0 |
CHEMBL428337
|
CHEMBL612545
|
=
| 50 |
%
| 1 |
Inhibition
|
B
|
U
| 0 |
CHEMBL65
|
CHEMBL386
|
=
| 164 |
%
| 0 |
T/C
|
F
|
N
| 1 |
CHEMBL65
|
CHEMBL386
|
=
| 2 |
mg kg-1
| 0 |
Active dose
|
F
|
N
| 1 |
CHEMBL65
|
CHEMBL386
|
=
| 16 |
mg kg-1
| 0 |
Toxic dose
|
F
|
N
| 1 |
CHEMBL15886
|
CHEMBL3199
|
=
| 100,000 |
nM
| 1 |
IC50
|
B
|
D
| 9 |
CHEMBL15886
|
CHEMBL3199
|
=
| 170,000 |
nM
| 1 |
IC50
|
B
|
D
| 9 |
CHEMBL15886
|
CHEMBL376
|
=
| 0.0661 | null | 0 |
Rate constant
|
A
|
N
| 1 |
CHEMBL15886
|
CHEMBL612545
|
=
| 1.11 | null | 0 |
Ratio
|
F
|
U
| 0 |
CHEMBL63484
|
CHEMBL2096984
|
=
| 1,400,000 |
nM
| 1 |
Ki
|
B
|
H
| 4 |
CHEMBL63484
|
CHEMBL2096984
|
=
| 11,000 |
s-1
| 0 |
k3
|
B
|
H
| 4 |
CHEMBL294543
|
CHEMBL2096984
|
=
| 2,410,000 |
nM
| 1 |
Ki
|
B
|
H
| 4 |
CHEMBL294543
|
CHEMBL2096984
|
=
| 5,000 |
s-1
| 0 |
k3
|
B
|
H
| 4 |
CHEMBL66259
|
CHEMBL2096984
|
=
| null | null | 0 |
Activity
|
B
|
H
| 4 |
CHEMBL66259
|
CHEMBL248
|
=
| null | null | 0 |
Activity
|
B
|
H
| 8 |
CHEMBL1202755
|
CHEMBL369
|
=
| 8,000 |
nM
| 1 |
IC50
|
F
|
N
| 1 |
CHEMBL1202755
|
CHEMBL1835
|
=
| 1,000 |
nM
| 1 |
IC50
|
B
|
H
| 8 |
CHEMBL542565
|
CHEMBL386
|
=
| 870 |
nM
| 1 |
IC50
|
F
|
N
| 1 |
CHEMBL542565
|
CHEMBL389
|
=
| 6.25 |
mg.kg-1
| 1 |
DOSE
|
F
|
N
| 1 |